23615198
  -OEChem-02261313382D

 15 15  0     0  0  0  0  0  0999 V2000
    3.7601   -0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3241    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0554    0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23615198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAACAAABACIACDSCAAACAAgIAAACAEAAAgAAAQAAQACAAABYAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-oxo-3H-furan-5-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-oxo-3H-furan-5-yl)acetate

> <PUBCHEM_IUPAC_NAME>
2-(2-oxo-3H-furan-5-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-oxidanylidene-3H-furan-5-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-keto-3H-furan-5-yl)acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPEHSARSWGDCEX-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
141.018784

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
141.1015

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=C(OC1=O)CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C(OC1=O)CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.018784

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
